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CID 59351794

PubChem CID
59351794
Structure
CID 59351794_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
605.1 g/mol
Dates
  • Create:
    2012-08-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 59351794.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-ethyl-1-[[4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C29H21ClN4O5S2/c1-2-18-13-21-26(36)33(15-22(35)23-11-12-24(30)41-23)29(38)34(27(21)40-18)14-16-7-9-17(10-8-16)19-5-3-4-6-20(19)25-31-28(37)39-32-25/h3-13H,2,14-15H2,1H3,(H,31,32,37)

2.1.3 InChIKey

CIYMNWNALSVSHM-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=CC2=C(S1)N(C(=O)N(C2=O)CC(=O)C3=CC=C(S3)Cl)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NC(=O)ON6

2.2 Molecular Formula

C29H21ClN4O5S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
605.1 g/mol
Property Name
XLogP3-AA
Property Value
6.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
604.0641898 g/mol
Property Name
Monoisotopic Mass
Property Value
604.0641898 g/mol
Property Name
Topological Polar Surface Area
Property Value
165 A^2
Property Name
Heavy Atom Count
Property Value
41
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1090
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS